1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one

C17H21BrN2O2 — CID 18170780

IUPAC1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)/C=C/c2ccccc2Br)CC1
InChIInChI=1S/C17H21BrN2O2/c1-13(2)17(22)20-11-9-19(10-12-20)16(21)8-7-14-5-3-4-6-15(14)18/h3-8,13H,9-12H2,1-2H3/b8-7+
InChIKeyPQOQJDXMYZTDOT-BQYQJAHWSA-N
MW365.27 g/mol
LogP2.79
Rot. Bonds3

About 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 18170780) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID18170780
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Name1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)/C=C/c2ccccc2Br)CC1
InChIInChI=1S/C17H21BrN2O2/c1-13(2)17(22)20-11-9-19(10-12-20)16(21)8-7-14-5-3-4-6-15(14)18/h3-8,13H,9-12H2,1-2H3/b8-7+
InChIKeyPQOQJDXMYZTDOT-BQYQJAHWSA-N
XLogP2.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55563612
3-(2-bromophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one
CID 71896362
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one
CID 126791893
(E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 33007245
(E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9415392
1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride
CID 126781859
(3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 97456076
(E)-1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19331834
(E)-3-(2-bromophenyl)-N-propan-2-ylprop-2-enamide
CID 18170609
tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919519
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one (CID 18170780) is 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(C(=O)/C=C/c2ccccc2Br)CC1.
What is the InChIKey of 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is PQOQJDXMYZTDOT-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-13(2)17(22)20-11-9-19(10-12-20)16(21)8-7-14-5-3-4-6-15(14)18/h3-8,13H,9-12H2,1-2H3/b8-7+.
What are the key properties of 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 365.27 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 18170780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).